Dambullin

Details

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Internal ID f74dc57a-e39e-4ebd-8d89-8b37be89d4c2
Taxonomy Benzenoids > Phenol ethers
IUPAC Name (E)-N-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-3-methylsulfonylprop-2-enamide
SMILES (Canonical) CC(=CCOC1=CC=C(C=C1)CCNC(=O)C=CS(=O)(=O)C)C
SMILES (Isomeric) CC(=CCOC1=CC=C(C=C1)CCNC(=O)/C=C/S(=O)(=O)C)C
InChI InChI=1S/C17H23NO4S/c1-14(2)9-12-22-16-6-4-15(5-7-16)8-11-18-17(19)10-13-23(3,20)21/h4-7,9-10,13H,8,11-12H2,1-3H3,(H,18,19)/b13-10+
InChI Key QRQGRICUEXEWHL-JLHYYAGUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H23NO4S
Molecular Weight 337.40 g/mol
Exact Mass 337.13477939 g/mol
Topological Polar Surface Area (TPSA) 80.80 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.25
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Dambullin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 + 0.6876 68.76%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.5024 50.24%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.9266 92.66%
OATP1B3 inhibitior + 0.9415 94.15%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9353 93.53%
P-glycoprotein inhibitior + 0.5714 57.14%
P-glycoprotein substrate + 0.5209 52.09%
CYP3A4 substrate + 0.5732 57.32%
CYP2C9 substrate - 0.5991 59.91%
CYP2D6 substrate - 0.8293 82.93%
CYP3A4 inhibition - 0.7700 77.00%
CYP2C9 inhibition - 0.6030 60.30%
CYP2C19 inhibition - 0.6130 61.30%
CYP2D6 inhibition - 0.8471 84.71%
CYP1A2 inhibition - 0.7690 76.90%
CYP2C8 inhibition + 0.4874 48.74%
CYP inhibitory promiscuity - 0.6777 67.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5762 57.62%
Carcinogenicity (trinary) Non-required 0.6498 64.98%
Eye corrosion - 0.9742 97.42%
Eye irritation - 0.9641 96.41%
Skin irritation - 0.7596 75.96%
Skin corrosion - 0.9173 91.73%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7236 72.36%
Micronuclear + 0.6800 68.00%
Hepatotoxicity - 0.6074 60.74%
skin sensitisation - 0.8291 82.91%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.6999 69.99%
Acute Oral Toxicity (c) III 0.5648 56.48%
Estrogen receptor binding - 0.5083 50.83%
Androgen receptor binding + 0.8775 87.75%
Thyroid receptor binding + 0.5213 52.13%
Glucocorticoid receptor binding - 0.6846 68.46%
Aromatase binding + 0.5880 58.80%
PPAR gamma - 0.7248 72.48%
Honey bee toxicity - 0.8307 83.07%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8754 87.54%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 96.56% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.58% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.47% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.60% 96.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 91.25% 94.00%
CHEMBL2039 P27338 Monoamine oxidase B 90.65% 92.51%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.90% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.79% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.38% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.10% 86.33%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.74% 89.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.15% 96.95%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.90% 81.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.64% 94.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.20% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.05% 95.56%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.82% 93.81%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.63% 85.31%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Caltha palustris
Glycosmis angustifolia
Glycosmis chlorosperma

Cross-Links

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PubChem 11099800
NPASS NPC223076
LOTUS LTS0176285
wikiData Q105226554